[Wien] EOF on case.clmcor on second iteration of HF calculation

[Tran, Fabien]

In principle, case.clmcor should not be empty, even when there is not core states like in H, He, or Li atoms.
Have you not executed run_lapw instead of runsp_lapw (in a directory, one should never mix calculations
with run_lapw and runsp_lapw)?

________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Falke, Johannes <Johannes.Falke at cpfs.mpg.de>
Sent: Thursday, May 14, 2020 1:23 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] EOF on case.clmcor on second iteration of HF calculation

I am trying to run a computation with a hybrid functional calculation. The Wien2K version is 14.2. (quite old, I know, but currently the machine is running some outdated libraries which are not supported in 19.1). Sadly, I cannot search the mailing list archives since there is some https protocol error, so I apologize if this question has been asked before.

After converging run_lapw with the standard PBE functional, k-mesh 8x8x8, save_lapw -f, I run init_hf_lapw, input again k-mesh 8x8x8. If I then run "run_lapw -hf", run_lapw spits out errors on the second iteration.

forrtl: severe (24): end-of-file during read, unit 19, file /path/to/case.clmcor
Image              PC                Routine            Line        Source
hf                 00000000004CA573  Unknown               Unknown  Unknown
hf                 00000000004ECF3D  Unknown               Unknown  Unknown
hf                 00000000004B72F4  read_rhoval_               86  read_rhoval.f
hf                 00000000004A2679  MAIN__                     33  hf.f
hf                 000000000040475E  Unknown               Unknown  Unknown
libc.so.6          00002B2D95A12BE5  Unknown               Unknown  Unknown
hf                 0000000000404669  Unknown               Unknown  Unknown

>   stop error

$ cat *.error
error in hf
[...]
error in hf
**  Error in Parallel HF
**  testerror: Error in Parallel HF

(same thing in a non-parallel computation) Looking at case.clmcor, it is empty. At which point is it supposed to be generated? I cannot find much information on this file in the documentation. It is already empty after the non-hybrid normal PBE run.

Best regards,
Johannes
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